N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide

C19H21N3O5S3 — CID 41233025

IUPACN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1
InChIInChI=1S/C19H21N3O5S3/c1-13-4-6-14(7-5-13)29(24,25)11-10-18(23)21-19-20-16-9-8-15(12-17(16)28-19)30(26,27)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,21,23)
InChIKeyZLQIZYBNALQDGF-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.66
Rot. Bonds7

About N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide

N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 41233025) has the molecular formula C19H21N3O5S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID41233025
Molecular FormulaC19H21N3O5S3
Molecular Weight467.59 g/mol
Exact Mass467.06
IUPAC NameN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1
InChIInChI=1S/C19H21N3O5S3/c1-13-4-6-14(7-5-13)29(24,25)11-10-18(23)21-19-20-16-9-8-15(12-17(16)28-19)30(26,27)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,21,23)
InChIKeyZLQIZYBNALQDGF-UHFFFAOYSA-N
XLogP2.66
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544182
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide
CID 5061232
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 3660140

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide (CID 41233025) is N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1.
What is the InChIKey of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is ZLQIZYBNALQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S3/c1-13-4-6-14(7-5-13)29(24,25)11-10-18(23)21-19-20-16-9-8-15(12-17(16)28-19)30(26,27)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,21,23).
What are the key properties of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 467.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 41233025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).